(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate

C49H58BrN4O7+ — CID 123751182

IUPAC(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1Br)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2
InChIInChI=1S/C49H57BrN4O7/c50-41-21-18-37(60-29-13-5-3-1-2-4-12-26-51-31-43(56)38-19-22-42(55)48-39(38)20-23-46(58)52-48)30-40(41)47(36-16-10-7-11-17-36)53-49(59)61-45-33-54(27-24-35(45)25-28-54)32-44(57)34-14-8-6-9-15-34/h6-11,14-23,30,35,43,45,47,51,56H,1-5,12-13,24-29,31-33H2,(H2-,52,53,55,58,59)/p+1
InChIKeyKEWYOVWAJWRYNA-UHFFFAOYSA-O
MW894.93 g/mol
LogP8.74
Rot. Bonds21

About (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate

(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 123751182) has the molecular formula C49H58BrN4O7+ and a molecular weight of 894.93 g/mol. Its IUPAC name is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

Compound Name(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate
PubChem CID123751182
Molecular FormulaC49H58BrN4O7+
Molecular Weight894.93 g/mol
Exact Mass893.35
IUPAC Name(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate
SMILESO=C(NC(c1ccccc1)c1cc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1Br)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2
InChIInChI=1S/C49H57BrN4O7/c50-41-21-18-37(60-29-13-5-3-1-2-4-12-26-51-31-43(56)38-19-22-42(55)48-39(38)20-23-46(58)52-48)30-40(41)47(36-16-10-7-11-17-36)53-49(59)61-45-33-54(27-24-35(45)25-28-54)32-44(57)34-14-8-6-9-15-34/h6-11,14-23,30,35,43,45,47,51,56H,1-5,12-13,24-29,31-33H2,(H2-,52,53,55,58,59)/p+1
InChIKeyKEWYOVWAJWRYNA-UHFFFAOYSA-O
XLogP8.74
TPSA149.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.93
LogP ≤ 58.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-phenylmethyl]carbamate
CID 89266889
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[7-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]heptoxy]phenyl]-phenylmethyl]carbamate
CID 71093324
2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-phenylethanone;[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
CID 89266914
1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate
CID 71256756
1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate
CID 71257126
8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate
CID 71256734
4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 4-[2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]ethyl]benzoate
CID 71113125
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-methoxyphenyl]-phenylmethyl]carbamate
CID 71113111
4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 3-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]-5-fluorobenzoate
CID 134279929
4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 6-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate
CID 71256934
2-[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]-7-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]-2-methylheptanoic acid
CID 71093439
4-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butyl 5-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]pyridine-3-carboxylate
CID 90204720

Frequently Asked Questions

What is the IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate?
The IUPAC name of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate (CID 123751182) is (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate.
What is the SMILES notation for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate?
The canonical SMILES for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)ccc1Br)OC1C[N+]2(CC(=O)c3ccccc3)CCC1CC2.
What is the InChIKey of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate?
The InChIKey is KEWYOVWAJWRYNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H57BrN4O7/c50-41-21-18-37(60-29-13-5-3-1-2-4-12-26-51-31-43(56)38-19-22-42(55)48-39(38)20-23-46(58)52-48)30-40(41)47(36-16-10-7-11-17-36)53-49(59)61-45-33-54(27-24-35(45)25-28-54)32-44(57)34-14-8-6-9-15-34/h6-11,14-23,30,35,43,45,47,51,56H,1-5,12-13,24-29,31-33H2,(H2-,52,53,55,58,59)/p+1.
What are the key properties of (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate?
(1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 894.93 g/mol, XLogP of 8.74, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[[2-bromo-5-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 123751182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).